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834884-78-5 molecular structure
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6-(2H-1,3-benzodioxol-5-yl)pyridine-2-carbaldehyde

ChemBase ID: 144590
Molecular Formular: C13H9NO3
Molecular Mass: 227.21546
Monoisotopic Mass: 227.05824315
SMILES and InChIs

SMILES:
c1cc(nc(c1)c1ccc2c(c1)OCO2)C=O
Canonical SMILES:
O=Cc1cccc(n1)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C13H9NO3/c15-7-10-2-1-3-11(14-10)9-4-5-12-13(6-9)17-8-16-12/h1-7H,8H2
InChIKey:
XITSUEJTFNGOIW-UHFFFAOYSA-N

Cite this record

CBID:144590 http://www.chembase.cn/molecule-144590.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2H-1,3-benzodioxol-5-yl)pyridine-2-carbaldehyde
IUPAC Traditional name
6-(2H-1,3-benzodioxol-5-yl)pyridine-2-carbaldehyde
Synonyms
6-(Benzo[1,3]dioxol-5-yl)pyridine-2-carbaldehyde
6-(1,3-Benzodioxol-5-yl)-2-pyridinecarboxaldehyde
6-(1,3-BENZODIOXOL-5-YL)-2-PYRIDINECARBOXALDEHYDE
6-(苯并[1,3]二氧杂-5-基)吡啶-2-甲醛
6-(1,3-苯并二氧杂环戊-5-基)-2-吡啶甲醛
CAS Number
834884-78-5
MDL Number
MFCD06410049
PubChem SID
24884124
162238802
PubChem CID
16217970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7979121  LogD (pH = 7.4) 2.7989151 
Log P 2.798928  Molar Refractivity 60.631 cm3
Polarizability 24.738985 Å3 Polar Surface Area 48.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117-122 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C13H9NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 655813 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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